GENERAL INFO

Title: 000077936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.612767165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 1.4025 -1.2655 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4855 -52.6668 -62.4826 5.0889 -3.6111 2.4105

JOB |

Energies

Energy Value Units
SCF Done: -423.612766760 Eh
Zero-point correction 0.164899 Eh
Thermal correction to Energy 0.173121 Eh
Thermal correction to Enthalpy 0.174065 Eh
Thermal correction to Gibbs Free Energy 0.131999 Eh
Sum of electronic and zero-point Energies -423.447867 Eh
Sum of electronic and thermal Energies -423.439646 Eh
Sum of electronic and thermal Enthalpies -423.438701 Eh
Sum of electronic and thermal Free Energies -423.480768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 1.3976 -1.2700 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6238 -52.7130 -62.4572 4.9313 -3.4984 2.3921

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